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Relative Stabilities and Molecular Structures of the Geometrical Isomers of α,α′-Dioxasubstituted Cycloalkylidenecycloalkanes. A DFT Study

✍ Scribed by Esko Taskinen


Book ID
110273419
Publisher
Springer
Year
2000
Tongue
English
Weight
124 KB
Volume
11
Category
Article
ISSN
1040-0400

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## Abstract DFT calculations are carried out on computational models of the active center of the α and β subunits of hemoglobin in both its oxygenated (R) and deoxygenated (T) states. The computational models are defined by the full heme group, including all porphyrin substituents, and the four ami